Di-t-butylhydroxytoluene
| Internal ID | 646349c6-a603-48a3-b37e-c6a206006602 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 2,3-ditert-butyl-6-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10-8-9-11(14(2,3)4)12(13(10)16)15(5,6)7/h8-9,16H,1-7H3 |
| InChI Key | BHKAWXZKFKVZLK-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| di-t-butyl- hydroxytoluene |
| SCHEMBL128936 |
| SCHEMBL11322044 |
| di-tertiary butyl hydroxy toluene |
| BHKAWXZKFKVZLK-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7711 | 77.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8267 | 82.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein substrate | - | 0.9408 | 94.08% |
| CYP3A4 substrate | - | 0.6626 | 66.26% |
| CYP2C9 substrate | - | 0.7461 | 74.61% |
| CYP2D6 substrate | - | 0.6869 | 68.69% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8477 | 84.77% |
| CYP2C19 inhibition | - | 0.8752 | 87.52% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | + | 0.8681 | 86.81% |
| CYP2C8 inhibition | - | 0.7901 | 79.01% |
| CYP inhibitory promiscuity | - | 0.7477 | 74.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7019 | 70.19% |
| Carcinogenicity (trinary) | Non-required | 0.7295 | 72.95% |
| Eye corrosion | + | 0.9827 | 98.27% |
| Eye irritation | + | 0.9791 | 97.91% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | + | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6436 | 64.36% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | + | 0.5869 | 58.69% |
| skin sensitisation | + | 0.8382 | 83.82% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7518 | 75.18% |
| Acute Oral Toxicity (c) | III | 0.8270 | 82.70% |
| Estrogen receptor binding | - | 0.5602 | 56.02% |
| Androgen receptor binding | - | 0.7413 | 74.13% |
| Thyroid receptor binding | - | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | - | 0.6547 | 65.47% |
| Aromatase binding | - | 0.7130 | 71.30% |
| PPAR gamma | - | 0.7858 | 78.58% |
| Honey bee toxicity | - | 0.9875 | 98.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9166 | 91.66% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.79% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.72% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.77% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.25% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.56% | 89.62% |
| CHEMBL3961 | Q15759 | MAP kinase p38 beta | 81.51% | 94.75% |
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compound!
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